7-(3-chlorophenyl)-4-(1-methylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 431022
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: N1(C(=O)C2N(C)CCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-24-8-3-2-7-19(24)22(27)25-9-10-28-21-17(14-25)11-16(13-20(21)26)15-5-4-6-18(23)12-15/h4-6,11-13,19,26H,2-3,7-10,14H2,1H3
• InChIKey: KEMOEUZWPIVOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-methylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-methylpiperidine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-methylpiperidin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6534847
• LogD (pH = 7.4): 3.3158278
• Log P: 3.7138662
• 摩尔折射率: 110.6043 cm^3
• 极化性: 44.10138 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2